bis[1-(1H-indol-3-ylmethoxy)-2-(1H-indol-3-ylmethyl)-1,3-dioxo-3-(2-phenylethoxy)propan-2-yl] 2-(2-phenylethyl)propanedioate

C69H60N4O12 — CID 56981133

IUPACbis[1-(1H-indol-3-ylmethoxy)-2-(1H-indol-3-ylmethyl)-1,3-dioxo-3-(2-phenylethoxy)propan-2-yl] 2-(2-phenylethyl)propanedioate
SMILESO=C(OC(Cc1c[nH]c2ccccc12)(C(=O)OCCc1ccccc1)C(=O)OCc1c[nH]c2ccccc12)C(CCc1ccccc1)C(=O)OC(Cc1c[nH]c2ccccc12)(C(=O)OCCc1ccccc1)C(=O)OCc1c[nH]c2ccccc12
InChIInChI=1S/C69H60N4O12/c74-62(84-68(38-49-40-70-58-28-14-10-24-53(49)58,64(76)80-36-34-47-20-6-2-7-21-47)66(78)82-44-51-42-72-60-30-16-12-26-55(51)60)57(33-32-46-18-4-1-5-19-46)63(75)85-69(39-50-41-71-59-29-15-11-25-54(50)59,65(77)81-37-35-48-22-8-3-9-23-48)67(79)83-45-52-43-73-61-31-17-13-27-56(52)61/h1-31,40-43,57,70-73H,32-39,44-45H2
InChIKeyQUHJLCPPWBAEDH-UHFFFAOYSA-N
MW1137.26 g/mol
LogP11.27
Rot. Bonds25

About bis[1-(1H-indol-3-ylmethoxy)-2-(1H-indol-3-ylmethyl)-1,3-dioxo-3-(2-phenylethoxy)propan-2-yl] 2-(2-phenylethyl)propanedioate

bis[1-(1H-indol-3-ylmethoxy)-2-(1H-indol-3-ylmethyl)-1,3-dioxo-3-(2-phenylethoxy)propan-2-yl] 2-(2-phenylethyl)propanedioate (PubChem CID 56981133) has the molecular formula C69H60N4O12 and a molecular weight of 1137.26 g/mol. Its IUPAC name is bis[1-(1H-indol-3-ylmethoxy)-2-(1H-indol-3-ylmethyl)-1,3-dioxo-3-(2-phenylethoxy)propan-2-yl] 2-(2-phenylethyl)propanedioate.

Molecular Properties

Compound Namebis[1-(1H-indol-3-ylmethoxy)-2-(1H-indol-3-ylmethyl)-1,3-dioxo-3-(2-phenylethoxy)propan-2-yl] 2-(2-phenylethyl)propanedioate
PubChem CID56981133
Molecular FormulaC69H60N4O12
Molecular Weight1137.26 g/mol
Exact Mass1136.42
IUPAC Namebis[1-(1H-indol-3-ylmethoxy)-2-(1H-indol-3-ylmethyl)-1,3-dioxo-3-(2-phenylethoxy)propan-2-yl] 2-(2-phenylethyl)propanedioate
SMILESO=C(OC(Cc1c[nH]c2ccccc12)(C(=O)OCCc1ccccc1)C(=O)OCc1c[nH]c2ccccc12)C(CCc1ccccc1)C(=O)OC(Cc1c[nH]c2ccccc12)(C(=O)OCCc1ccccc1)C(=O)OCc1c[nH]c2ccccc12
InChIInChI=1S/C69H60N4O12/c74-62(84-68(38-49-40-70-58-28-14-10-24-53(49)58,64(76)80-36-34-47-20-6-2-7-21-47)66(78)82-44-51-42-72-60-30-16-12-26-55(51)60)57(33-32-46-18-4-1-5-19-46)63(75)85-69(39-50-41-71-59-29-15-11-25-54(50)59,65(77)81-37-35-48-22-8-3-9-23-48)67(79)83-45-52-43-73-61-31-17-13-27-56(52)61/h1-31,40-43,57,70-73H,32-39,44-45H2
InChIKeyQUHJLCPPWBAEDH-UHFFFAOYSA-N
XLogP11.27
TPSA220.96 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001137.26
LogP ≤ 511.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Pityriarubin C
CID 11455270
H-Trp-Trp-Trp-OBn
CID 56669959
benzyl 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-3-(3H-pyrrol-5-yl)propanoyl]amino]propanoate;benzyl 3-(1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 90971676
diethyl (4S,6S)-4,6-bis(1-methylindol-3-yl)oxane-2,2-dicarboxylate
CID 21726010
benzyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate
CID 22157944
[2-(benzylsulfanylmethyl)-1H-indol-3-yl]methyl 3-(1H-indol-3-yl)-4-phenylbutanoate
CID 57296456
[(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1R,3S)-3-[(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]cyclopentyl]methyl benzoate
CID 58883141
Methyl 2-[2,2-bis(1-methylindol-3-yl)acetyl]oxy-2,2-bis(1-methylindol-3-yl)acetate
CID 69595725
1-O-(1H-indol-2-ylmethyl) 3-O-(2-phenylethyl) 2-ethyl-2-phenylpropanedioate;2-(1H-indol-3-yl)-2-methylpropanedioic acid
CID 70075507
H-DL-Trp-DL-Trp-DL-Trp-OBn
CID 76391619
[(1R,3R,5S)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1S,3R)-3-[(2S,3R,5S)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]cyclopentyl]methyl benzoate
CID 91191622
4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]non-7-ene-2,3,6,9-tetrone
CID 91432351

Frequently Asked Questions

What is the IUPAC name of bis[1-(1H-indol-3-ylmethoxy)-2-(1H-indol-3-ylmethyl)-1,3-dioxo-3-(2-phenylethoxy)propan-2-yl] 2-(2-phenylethyl)propanedioate?
The IUPAC name of bis[1-(1H-indol-3-ylmethoxy)-2-(1H-indol-3-ylmethyl)-1,3-dioxo-3-(2-phenylethoxy)propan-2-yl] 2-(2-phenylethyl)propanedioate (CID 56981133) is bis[1-(1H-indol-3-ylmethoxy)-2-(1H-indol-3-ylmethyl)-1,3-dioxo-3-(2-phenylethoxy)propan-2-yl] 2-(2-phenylethyl)propanedioate.
What is the SMILES notation for bis[1-(1H-indol-3-ylmethoxy)-2-(1H-indol-3-ylmethyl)-1,3-dioxo-3-(2-phenylethoxy)propan-2-yl] 2-(2-phenylethyl)propanedioate?
The canonical SMILES for bis[1-(1H-indol-3-ylmethoxy)-2-(1H-indol-3-ylmethyl)-1,3-dioxo-3-(2-phenylethoxy)propan-2-yl] 2-(2-phenylethyl)propanedioate is O=C(OC(Cc1c[nH]c2ccccc12)(C(=O)OCCc1ccccc1)C(=O)OCc1c[nH]c2ccccc12)C(CCc1ccccc1)C(=O)OC(Cc1c[nH]c2ccccc12)(C(=O)OCCc1ccccc1)C(=O)OCc1c[nH]c2ccccc12.
What is the InChIKey of bis[1-(1H-indol-3-ylmethoxy)-2-(1H-indol-3-ylmethyl)-1,3-dioxo-3-(2-phenylethoxy)propan-2-yl] 2-(2-phenylethyl)propanedioate?
The InChIKey is QUHJLCPPWBAEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H60N4O12/c74-62(84-68(38-49-40-70-58-28-14-10-24-53(49)58,64(76)80-36-34-47-20-6-2-7-21-47)66(78)82-44-51-42-72-60-30-16-12-26-55(51)60)57(33-32-46-18-4-1-5-19-46)63(75)85-69(39-50-41-71-59-29-15-11-25-54(50)59,65(77)81-37-35-48-22-8-3-9-23-48)67(79)83-45-52-43-73-61-31-17-13-27-56(52)61/h1-31,40-43,57,70-73H,32-39,44-45H2.
What are the key properties of bis[1-(1H-indol-3-ylmethoxy)-2-(1H-indol-3-ylmethyl)-1,3-dioxo-3-(2-phenylethoxy)propan-2-yl] 2-(2-phenylethyl)propanedioate?
bis[1-(1H-indol-3-ylmethoxy)-2-(1H-indol-3-ylmethyl)-1,3-dioxo-3-(2-phenylethoxy)propan-2-yl] 2-(2-phenylethyl)propanedioate has a molecular weight of 1137.26 g/mol, XLogP of 11.27, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(1H-indol-3-ylmethoxy)-2-(1H-indol-3-ylmethyl)-1,3-dioxo-3-(2-phenylethoxy)propan-2-yl] 2-(2-phenylethyl)propanedioate is sourced from PubChem (CID 56981133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).